[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide

C48H51ClN7OS2- — CID 178034575

About [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide

[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide (PubChem CID 178034575) has the molecular formula C48H51ClN7OS2- and a molecular weight of 841.57 g/mol. Its IUPAC name is [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide.

Molecular Properties

• Compound Name: [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide
• PubChem CID: 178034575
• Molecular Formula: C48H51ClN7OS2-
• Molecular Weight: 841.57 g/mol
• Exact Mass: 840.33
• IUPAC Name: [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide
• SMILES: [H]/N=C(\C)N1C(=[N-])[C@H](CC(=O)N2CCC3(CCN(Cc4ccc5c(c4)c4ccc(-c6cc(C)cs6)cc4n5CC)CC3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C48H51ClN7OS2/c1-6-55-40-14-7-33(24-38(40)37-13-10-35(25-41(37)55)42-23-29(2)28-58-42)27-53-19-15-48(16-20-53)17-21-54(22-18-48)43(57)26-39-46(51)56(32(5)50)47-44(30(3)31(4)59-47)45(52-39)34-8-11-36(49)12-9-34/h7-14,23-25,28,39,50H,6,15-22,26-27H2,1-5H3/q-1/b50-32+/t39-/m0/s1
• InChIKey: CGGNRHITUFDSFI-AJWBCLAXSA-N
• XLogP: 11.47
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.57
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide?

The IUPAC name of [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide (CID 178034575) is [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide.

What is the SMILES notation for [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide?

The canonical SMILES for [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide is [H]/N=C(\C)N1C(=[N-])[C@H](CC(=O)N2CCC3(CCN(Cc4ccc5c(c4)c4ccc(-c6cc(C)cs6)cc4n5CC)CC3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide?

The InChIKey is CGGNRHITUFDSFI-AJWBCLAXSA-N. The full InChI is InChI=1S/C48H51ClN7OS2/c1-6-55-40-14-7-33(24-38(40)37-13-10-35(25-41(37)55)42-23-29(2)28-58-42)27-53-19-15-48(16-20-53)17-21-54(22-18-48)43(57)26-39-46(51)56(32(5)50)47-44(30(3)31(4)59-47)45(52-39)34-8-11-36(49)12-9-34/h7-14,23-25,28,39,50H,6,15-22,26-27H2,1-5H3/q-1/b50-32+/t39-/m0/s1.

What are the key properties of [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide?

[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide has a molecular weight of 841.57 g/mol, XLogP of 11.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-[9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-ylidene]azanide is sourced from PubChem (CID 178034575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).