2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide

C47H57ClN10O4S — CID 171071141

IUPAC2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide
SMILESN#Cc1ccc(O)cc1Cl.[H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(CC3CC(CN(CCO)/C(N)=C/C=C(\N)C(=O)NC4CCCCC4)C3)cc2)c2c1sc(C)c2C
InChIInChI=1S/C40H53N9O3S.C7H4ClNO/c1-24-25(2)53-40-36(24)37(47-33(22-35-45-15-18-52-35)38(44)49(40)26(3)41)30-11-9-27(10-12-30)19-28-20-29(21-28)23-48(16-17-50)34(43)14-13-32(42)39(51)46-31-7-5-4-6-8-31;8-7-3-6(10)2-1-5(7)4-9/h9-15,18,28-29,31,33,41,44,50H,4-8,16-17,19-23,42-43H2,1-3H3,(H,46,51);1-3,10H/b32-13-,34-14+,41-26+,44-38+;
InChIKeyZGAQMNOOTVAHNE-SVSQMRJQSA-N
MW893.56 g/mol
LogP7.47
Rot. Bonds13

About 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide

2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide (PubChem CID 171071141) has the molecular formula C47H57ClN10O4S and a molecular weight of 893.56 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide.

Molecular Properties

Compound Name2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide
PubChem CID171071141
Molecular FormulaC47H57ClN10O4S
Molecular Weight893.56 g/mol
Exact Mass892.40
IUPAC Name2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide
SMILESN#Cc1ccc(O)cc1Cl.[H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(CC3CC(CN(CCO)/C(N)=C/C=C(\N)C(=O)NC4CCCCC4)C3)cc2)c2c1sc(C)c2C
InChIInChI=1S/C40H53N9O3S.C7H4ClNO/c1-24-25(2)53-40-36(24)37(47-33(22-35-45-15-18-52-35)38(44)49(40)26(3)41)30-11-9-27(10-12-30)19-28-20-29(21-28)23-48(16-17-50)34(43)14-13-32(42)39(51)46-31-7-5-4-6-8-31;8-7-3-6(10)2-1-5(7)4-9/h9-15,18,28-29,31,33,41,44,50H,4-8,16-17,19-23,42-43H2,1-3H3,(H,46,51);1-3,10H/b32-13-,34-14+,41-26+,44-38+;
InChIKeyZGAQMNOOTVAHNE-SVSQMRJQSA-N
XLogP7.47
TPSA237.96 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.56
LogP ≤ 57.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide?
The IUPAC name of 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide (CID 171071141) is 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide.
What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide?
The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide is N#Cc1ccc(O)cc1Cl.[H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(CC3CC(CN(CCO)/C(N)=C/C=C(\N)C(=O)NC4CCCCC4)C3)cc2)c2c1sc(C)c2C.
What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide?
The InChIKey is ZGAQMNOOTVAHNE-SVSQMRJQSA-N. The full InChI is InChI=1S/C40H53N9O3S.C7H4ClNO/c1-24-25(2)53-40-36(24)37(47-33(22-35-45-15-18-52-35)38(44)49(40)26(3)41)30-11-9-27(10-12-30)19-28-20-29(21-28)23-48(16-17-50)34(43)14-13-32(42)39(51)46-31-7-5-4-6-8-31;8-7-3-6(10)2-1-5(7)4-9/h9-15,18,28-29,31,33,41,44,50H,4-8,16-17,19-23,42-43H2,1-3H3,(H,46,51);1-3,10H/b32-13-,34-14+,41-26+,44-38+;.
What are the key properties of 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide?
2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide has a molecular weight of 893.56 g/mol, XLogP of 7.47, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxybenzonitrile;(2Z,4E)-2,5-diamino-N-cyclohexyl-5-[[3-[[4-[1-ethanimidoyl-2-imino-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-3H-thieno[2,3-e][1,4]diazepin-5-yl]phenyl]methyl]cyclobutyl]methyl-(2-hydroxyethyl)amino]penta-2,4-dienamide is sourced from PubChem (CID 171071141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).