2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate

C29H28Cl2N2O4S2 — CID 10282264

IUPAC2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCN(C)Cc2cccs2)C(c2cccc(Cl)c2Cl)C2=C(N1)c1ccccc1CCS2(=O)=O
InChIInChI=1S/C29H28Cl2N2O4S2/c1-18-24(29(34)37-14-13-33(2)17-20-8-6-15-38-20)25(22-10-5-11-23(30)26(22)31)28-27(32-18)21-9-4-3-7-19(21)12-16-39(28,35)36/h3-11,15,25,32H,12-14,16-17H2,1-2H3
InChIKeyAQXGKRIJLLSUIF-UHFFFAOYSA-N
MW603.59 g/mol
LogP6.03
Rot. Bonds7

About 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate

2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate (PubChem CID 10282264) has the molecular formula C29H28Cl2N2O4S2 and a molecular weight of 603.59 g/mol. Its IUPAC name is 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate
PubChem CID10282264
Molecular FormulaC29H28Cl2N2O4S2
Molecular Weight603.59 g/mol
Exact Mass602.09
IUPAC Name2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCN(C)Cc2cccs2)C(c2cccc(Cl)c2Cl)C2=C(N1)c1ccccc1CCS2(=O)=O
InChIInChI=1S/C29H28Cl2N2O4S2/c1-18-24(29(34)37-14-13-33(2)17-20-8-6-15-38-20)25(22-10-5-11-23(30)26(22)31)28-27(32-18)21-9-4-3-7-19(21)12-16-39(28,35)36/h3-11,15,25,32H,12-14,16-17H2,1-2H3
InChIKeyAQXGKRIJLLSUIF-UHFFFAOYSA-N
XLogP6.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate?
The IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate (CID 10282264) is 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate is CC1=C(C(=O)OCCN(C)Cc2cccs2)C(c2cccc(Cl)c2Cl)C2=C(N1)c1ccccc1CCS2(=O)=O.
What is the InChIKey of 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate?
The InChIKey is AQXGKRIJLLSUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N2O4S2/c1-18-24(29(34)37-14-13-33(2)17-20-8-6-15-38-20)25(22-10-5-11-23(30)26(22)31)28-27(32-18)21-9-4-3-7-19(21)12-16-39(28,35)36/h3-11,15,25,32H,12-14,16-17H2,1-2H3.
What are the key properties of 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate?
2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate has a molecular weight of 603.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 10282264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).