N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide

C30H29N3O4S — CID 3219099

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1
InChIInChI=1S/C30H29N3O4S/c34-29(32-23-7-2-1-3-8-23)28(22-11-12-24-21(17-22)6-4-14-31-24)33(30(35)27-9-5-15-38-27)18-20-10-13-25-26(16-20)37-19-36-25/h4-6,9-17,23,28H,1-3,7-8,18-19H2,(H,32,34)
InChIKeyMNXUCKAFULUCCO-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.86
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide (PubChem CID 3219099) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide
PubChem CID3219099
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1
InChIInChI=1S/C30H29N3O4S/c34-29(32-23-7-2-1-3-8-23)28(22-11-12-24-21(17-22)6-4-14-31-24)33(30(35)27-9-5-15-38-27)18-20-10-13-25-26(16-20)37-19-36-25/h4-6,9-17,23,28H,1-3,7-8,18-19H2,(H,32,34)
InChIKeyMNXUCKAFULUCCO-UHFFFAOYSA-N
XLogP5.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide (CID 3219099) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide?
The InChIKey is MNXUCKAFULUCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c34-29(32-23-7-2-1-3-8-23)28(22-11-12-24-21(17-22)6-4-14-31-24)33(30(35)27-9-5-15-38-27)18-20-10-13-25-26(16-20)37-19-36-25/h4-6,9-17,23,28H,1-3,7-8,18-19H2,(H,32,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3219099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).