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

C29H25ClF2N6OS — CID 135300057

IUPAC2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCC(F)(F)C2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1ccccn1)c2C
InChIInChI=1S/C29H25ClF2N6OS/c1-17-23(11-10-21-5-3-4-13-35-21)40-28-25(17)26(19-6-8-20(30)9-7-19)36-22(27(34)38(28)18(2)33)15-24(39)37-14-12-29(31,32)16-37/h3-9,13,22,33-34H,12,14-16H2,1-2H3/b33-18+,34-27+/t22-/m0/s1
InChIKeyJFLOANQOVAMDRP-QWKZQFHUSA-N
MW579.08 g/mol
LogP5.76
Rot. Bonds3

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

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone (PubChem CID 135300057) has the molecular formula C29H25ClF2N6OS and a molecular weight of 579.08 g/mol. Its IUPAC name is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
PubChem CID135300057
Molecular FormulaC29H25ClF2N6OS
Molecular Weight579.08 g/mol
Exact Mass578.15
IUPAC Name2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCC(F)(F)C2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1ccccn1)c2C
InChIInChI=1S/C29H25ClF2N6OS/c1-17-23(11-10-21-5-3-4-13-35-21)40-28-25(17)26(19-6-8-20(30)9-7-19)36-22(27(34)38(28)18(2)33)15-24(39)37-14-12-29(31,32)16-37/h3-9,13,22,33-34H,12,14-16H2,1-2H3/b33-18+,34-27+/t22-/m0/s1
InChIKeyJFLOANQOVAMDRP-QWKZQFHUSA-N
XLogP5.76
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.08
LogP ≤ 55.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone (CID 135300057) is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCC(F)(F)C2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1ccccn1)c2C.
What is the InChIKey of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The InChIKey is JFLOANQOVAMDRP-QWKZQFHUSA-N. The full InChI is InChI=1S/C29H25ClF2N6OS/c1-17-23(11-10-21-5-3-4-13-35-21)40-28-25(17)26(19-6-8-20(30)9-7-19)36-22(27(34)38(28)18(2)33)15-24(39)37-14-12-29(31,32)16-37/h3-9,13,22,33-34H,12,14-16H2,1-2H3/b33-18+,34-27+/t22-/m0/s1.
What are the key properties of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone has a molecular weight of 579.08 g/mol, XLogP of 5.76, 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-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 135300057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).