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

C28H26ClF2N5OS — CID 155017130

IUPAC2-[(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
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)Nc2ccc3c(c2)CC(F)(F)C3)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
InChIInChI=1S/C28H26ClF2N5OS/c1-14-15(2)38-27-24(14)25(17-4-7-20(29)8-5-17)35-22(26(33)36(27)16(3)32)11-23(37)34-21-9-6-18-12-28(30,31)13-19(18)10-21/h4-10,22,32-33H,11-13H2,1-3H3,(H,34,37)/b32-16+,33-26+/t22-/m0/s1
InChIKeyVRRVLWWIZSOLGE-ONEBFCBGSA-N
MW554.07 g/mol
LogP6.78
Rot. Bonds4

About 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

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 (PubChem CID 155017130) has the molecular formula C28H26ClF2N5OS and a molecular weight of 554.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155017130
Molecular FormulaC28H26ClF2N5OS
Molecular Weight554.07 g/mol
Exact Mass553.15
IUPAC Name2-[(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
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)Nc2ccc3c(c2)CC(F)(F)C3)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
InChIInChI=1S/C28H26ClF2N5OS/c1-14-15(2)38-27-24(14)25(17-4-7-20(29)8-5-17)35-22(26(33)36(27)16(3)32)11-23(37)34-21-9-6-18-12-28(30,31)13-19(18)10-21/h4-10,22,32-33H,11-13H2,1-3H3,(H,34,37)/b32-16+,33-26+/t22-/m0/s1
InChIKeyVRRVLWWIZSOLGE-ONEBFCBGSA-N
XLogP6.78
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[(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
tert-butyl 2-[3-[4-[(3S)-3-(2-anilino-2-oxoethyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenoxy]propoxy]acetate
CID 146294940
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
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]-N-(4-methylphenyl)acetamide;ethane
CID 154688519
5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
CID 176970176
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
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]-N-(3-oxo-1H-2-benzothiophen-5-yl)acetamide
CID 155017090

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)Nc2ccc3c(c2)CC(F)(F)C3)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.
What is the InChIKey of 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?
The InChIKey is VRRVLWWIZSOLGE-ONEBFCBGSA-N. The full InChI is InChI=1S/C28H26ClF2N5OS/c1-14-15(2)38-27-24(14)25(17-4-7-20(29)8-5-17)35-22(26(33)36(27)16(3)32)11-23(37)34-21-9-6-18-12-28(30,31)13-19(18)10-21/h4-10,22,32-33H,11-13H2,1-3H3,(H,34,37)/b32-16+,33-26+/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.07 g/mol, XLogP of 6.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155017130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).