2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide

C25H30N4O4S — CID 11547522

IUPAC2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C25H30N4O4S/c1-3-29(4-2)12-13-33-20-10-8-18(9-11-20)22-15-21(24(34-22)28-25(26)32)23(31)27-19-7-5-6-17(14-19)16-30/h5-11,14-15,30H,3-4,12-13,16H2,1-2H3,(H,27,31)(H3,26,28,32)
InChIKeyKDAJOEXXPZUAOV-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.37
Rot. Bonds11

About 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide (PubChem CID 11547522) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide
PubChem CID11547522
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C25H30N4O4S/c1-3-29(4-2)12-13-33-20-10-8-18(9-11-20)22-15-21(24(34-22)28-25(26)32)23(31)27-19-7-5-6-17(14-19)16-30/h5-11,14-15,30H,3-4,12-13,16H2,1-2H3,(H,27,31)(H3,26,28,32)
InChIKeyKDAJOEXXPZUAOV-UHFFFAOYSA-N
XLogP4.37
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide (CID 11547522) is 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide is CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1.
What is the InChIKey of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide?
The InChIKey is KDAJOEXXPZUAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-3-29(4-2)12-13-33-20-10-8-18(9-11-20)22-15-21(24(34-22)28-25(26)32)23(31)27-19-7-5-6-17(14-19)16-30/h5-11,14-15,30H,3-4,12-13,16H2,1-2H3,(H,27,31)(H3,26,28,32).
What are the key properties of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 11547522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).