methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

C28H22Cl2N2O4S — CID 146598059

IUPACmethyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC1c2ccccc2CSc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C28H22Cl2N2O4S/c1-35-28(34)26-27(36-15-17-7-3-2-4-8-17)23(33)11-12-32(26)31-25-19-10-6-5-9-18(19)16-37-24-14-22(30)21(29)13-20(24)25/h2-14,25,31H,15-16H2,1H3
InChIKeyAWEFQYQNHGHZQC-UHFFFAOYSA-N
MW553.47 g/mol
LogP6.46
Rot. Bonds6

About methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 146598059) has the molecular formula C28H22Cl2N2O4S and a molecular weight of 553.47 g/mol. Its IUPAC name is methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
PubChem CID146598059
Molecular FormulaC28H22Cl2N2O4S
Molecular Weight553.47 g/mol
Exact Mass552.07
IUPAC Namemethyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC1c2ccccc2CSc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C28H22Cl2N2O4S/c1-35-28(34)26-27(36-15-17-7-3-2-4-8-17)23(33)11-12-32(26)31-25-19-10-6-5-9-18(19)16-37-24-14-22(30)21(29)13-20(24)25/h2-14,25,31H,15-16H2,1H3
InChIKeyAWEFQYQNHGHZQC-UHFFFAOYSA-N
XLogP6.46
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (CID 146598059) is methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC1c2ccccc2CSc2cc(Cl)c(Cl)cc21.
What is the InChIKey of methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is AWEFQYQNHGHZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O4S/c1-35-28(34)26-27(36-15-17-7-3-2-4-8-17)23(33)11-12-32(26)31-25-19-10-6-5-9-18(19)16-37-24-14-22(30)21(29)13-20(24)25/h2-14,25,31H,15-16H2,1H3.
What are the key properties of methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 553.47 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,3-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 146598059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).