methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate

C23H18ClN3O3S — CID 58284012

IUPACmethyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2ccc(C#N)cc2NCC3)c(Cl)c1
InChIInChI=1S/C23H18ClN3O3S/c1-27(19-6-4-15(10-17(19)24)23(29)30-2)22(28)20-11-14-7-8-26-18-9-13(12-25)3-5-16(18)21(14)31-20/h3-6,9-11,26H,7-8H2,1-2H3
InChIKeyJPNCOFSMOSCRKV-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.97
Rot. Bonds3

About methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate

methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate (PubChem CID 58284012) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate
PubChem CID58284012
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Namemethyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2ccc(C#N)cc2NCC3)c(Cl)c1
InChIInChI=1S/C23H18ClN3O3S/c1-27(19-6-4-15(10-17(19)24)23(29)30-2)22(28)20-11-14-7-8-26-18-9-13(12-25)3-5-16(18)21(14)31-20/h3-6,9-11,26H,7-8H2,1-2H3
InChIKeyJPNCOFSMOSCRKV-UHFFFAOYSA-N
XLogP4.97
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate?
The IUPAC name of methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate (CID 58284012) is methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate is COC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2ccc(C#N)cc2NCC3)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate?
The InChIKey is JPNCOFSMOSCRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-27(19-6-4-15(10-17(19)24)23(29)30-2)22(28)20-11-14-7-8-26-18-9-13(12-25)3-5-16(18)21(14)31-20/h3-6,9-11,26H,7-8H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate?
methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate has a molecular weight of 451.94 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate is sourced from PubChem (CID 58284012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).