2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide

C21H22N4O3S — CID 44560808

IUPAC2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
SMILESCOc1ccc(CNCc2ccc(-c3cc(C(N)=O)c(NC(N)=O)s3)cc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-28-16-8-4-14(5-9-16)12-24-11-13-2-6-15(7-3-13)18-10-17(19(22)26)20(29-18)25-21(23)27/h2-10,24H,11-12H2,1H3,(H2,22,26)(H3,23,25,27)
InChIKeyMMBYQUSJDXIEGB-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.30
Rot. Bonds8

About 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide (PubChem CID 44560808) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
PubChem CID44560808
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
SMILESCOc1ccc(CNCc2ccc(-c3cc(C(N)=O)c(NC(N)=O)s3)cc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-28-16-8-4-14(5-9-16)12-24-11-13-2-6-15(7-3-13)18-10-17(19(22)26)20(29-18)25-21(23)27/h2-10,24H,11-12H2,1H3,(H2,22,26)(H3,23,25,27)
InChIKeyMMBYQUSJDXIEGB-UHFFFAOYSA-N
XLogP3.30
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide (CID 44560808) is 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide is COc1ccc(CNCc2ccc(-c3cc(C(N)=O)c(NC(N)=O)s3)cc2)cc1.
What is the InChIKey of 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide?
The InChIKey is MMBYQUSJDXIEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-16-8-4-14(5-9-16)12-24-11-13-2-6-15(7-3-13)18-10-17(19(22)26)20(29-18)25-21(23)27/h2-10,24H,11-12H2,1H3,(H2,22,26)(H3,23,25,27).
What are the key properties of 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 44560808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).