(E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione

C34H37ClN6O4S — CID 174283826

IUPAC(E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(O)N2CCN(C(=O)/C=C/C(=O)c3ccc(OC)cc3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
InChIInChI=1S/C34H37ClN6O4S/c1-20-21(2)46-34-31(20)32(24-5-9-25(35)10-6-24)38-27(33(37)41(34)22(3)36)19-30(44)40-17-15-39(16-18-40)29(43)14-13-28(42)23-7-11-26(45-4)12-8-23/h5-14,27,30,36-37,44H,15-19H2,1-4H3/b14-13+,36-22+,37-33+/t27-,30?/m0/s1
InChIKeyKYZFSQDTFDFAPB-HHVUULITSA-N
MW661.23 g/mol
LogP5.32
Rot. Bonds8

About (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione

(E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione (PubChem CID 174283826) has the molecular formula C34H37ClN6O4S and a molecular weight of 661.23 g/mol. Its IUPAC name is (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
PubChem CID174283826
Molecular FormulaC34H37ClN6O4S
Molecular Weight661.23 g/mol
Exact Mass660.23
IUPAC Name(E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(O)N2CCN(C(=O)/C=C/C(=O)c3ccc(OC)cc3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
InChIInChI=1S/C34H37ClN6O4S/c1-20-21(2)46-34-31(20)32(24-5-9-25(35)10-6-24)38-27(33(37)41(34)22(3)36)19-30(44)40-17-15-39(16-18-40)29(43)14-13-28(42)23-7-11-26(45-4)12-8-23/h5-14,27,30,36-37,44H,15-19H2,1-4H3/b14-13+,36-22+,37-33+/t27-,30?/m0/s1
InChIKeyKYZFSQDTFDFAPB-HHVUULITSA-N
XLogP5.32
TPSA133.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.23
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione with MolForge

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Related Compounds

1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 164755822
tert-butyl 4-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]piperazine-1-carboxylate
CID 166878866
N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 144913632
methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate
CID 171795206
(E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 174280321
3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid
CID 169247265
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-(2,2-difluoro-1,3-dihydroinden-5-yl)acetamide
CID 155017130
1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 171795175
1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 176728121
tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 144913658
1-[4-[4-(5-aminopent-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 176728019
tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 177093049

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione (CID 174283826) is (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(O)N2CCN(C(=O)/C=C/C(=O)c3ccc(OC)cc3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.
What is the InChIKey of (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The InChIKey is KYZFSQDTFDFAPB-HHVUULITSA-N. The full InChI is InChI=1S/C34H37ClN6O4S/c1-20-21(2)46-34-31(20)32(24-5-9-25(35)10-6-24)38-27(33(37)41(34)22(3)36)19-30(44)40-17-15-39(16-18-40)29(43)14-13-28(42)23-7-11-26(45-4)12-8-23/h5-14,27,30,36-37,44H,15-19H2,1-4H3/b14-13+,36-22+,37-33+/t27-,30?/m0/s1.
What are the key properties of (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
(E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione has a molecular weight of 661.23 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 174283826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).