N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide

C24H25N3O4S — CID 171343553

IUPACN-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
SMILESCOc1cc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCCC3)ccc1O
InChIInChI=1S/C24H25N3O4S/c1-31-19-12-15(9-10-18(19)28)13-26-23(30)21-17-7-3-2-4-8-20(17)32-24(21)27-22(29)16-6-5-11-25-14-16/h5-6,9-12,14,28H,2-4,7-8,13H2,1H3,(H,26,30)(H,27,29)
InChIKeyLXKUAOTTYBJYTD-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.31
Rot. Bonds6

About N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide

N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide (PubChem CID 171343553) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
PubChem CID171343553
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC NameN-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
SMILESCOc1cc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCCC3)ccc1O
InChIInChI=1S/C24H25N3O4S/c1-31-19-12-15(9-10-18(19)28)13-26-23(30)21-17-7-3-2-4-8-20(17)32-24(21)27-22(29)16-6-5-11-25-14-16/h5-6,9-12,14,28H,2-4,7-8,13H2,1H3,(H,26,30)(H,27,29)
InChIKeyLXKUAOTTYBJYTD-UHFFFAOYSA-N
XLogP4.31
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide (CID 171343553) is N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide is COc1cc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCCC3)ccc1O.
What is the InChIKey of N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is LXKUAOTTYBJYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-31-19-12-15(9-10-18(19)28)13-26-23(30)21-17-7-3-2-4-8-20(17)32-24(21)27-22(29)16-6-5-11-25-14-16/h5-6,9-12,14,28H,2-4,7-8,13H2,1H3,(H,26,30)(H,27,29).
What are the key properties of N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide?
N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171343553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).