2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone

C31H31ClN6OS — CID 161361270

IUPAC2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCC(C)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cccnc1)c2C
InChIInChI=1S/C31H31ClN6OS/c1-19-12-15-37(16-13-19)27(39)17-25-30(34)38(21(3)33)31-28(29(36-25)23-7-9-24(32)10-8-23)20(2)26(40-31)11-6-22-5-4-14-35-18-22/h4-5,7-10,14,18-19,25,33-34H,12-13,15-17H2,1-3H3/b33-21+,34-30+/t25-/m0/s1
InChIKeyGYIKIXVYBGOOJI-LPQLTVLESA-N
MW571.15 g/mol
LogP6.15
Rot. Bonds3

About 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 161361270) has the molecular formula C31H31ClN6OS and a molecular weight of 571.15 g/mol. Its IUPAC name is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID161361270
Molecular FormulaC31H31ClN6OS
Molecular Weight571.15 g/mol
Exact Mass570.20
IUPAC Name2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCC(C)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cccnc1)c2C
InChIInChI=1S/C31H31ClN6OS/c1-19-12-15-37(16-13-19)27(39)17-25-30(34)38(21(3)33)31-28(29(36-25)23-7-9-24(32)10-8-23)20(2)26(40-31)11-6-22-5-4-14-35-18-22/h4-5,7-10,14,18-19,25,33-34H,12-13,15-17H2,1-3H3/b33-21+,34-30+/t25-/m0/s1
InChIKeyGYIKIXVYBGOOJI-LPQLTVLESA-N
XLogP6.15
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.15
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine
CID 135300056
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
4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
CID 155419322
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
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone
CID 158854697
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
(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
N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide
CID 178034771
(3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 177093022
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 161361270) is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCC(C)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cccnc1)c2C.
What is the InChIKey of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is GYIKIXVYBGOOJI-LPQLTVLESA-N. The full InChI is InChI=1S/C31H31ClN6OS/c1-19-12-15-37(16-13-19)27(39)17-25-30(34)38(21(3)33)31-28(29(36-25)23-7-9-24(32)10-8-23)20(2)26(40-31)11-6-22-5-4-14-35-18-22/h4-5,7-10,14,18-19,25,33-34H,12-13,15-17H2,1-3H3/b33-21+,34-30+/t25-/m0/s1.
What are the key properties of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 571.15 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 161361270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).