2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide

C23H27N5O3S — CID 11648145

IUPAC2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccnc3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C23H27N5O3S/c1-3-28(4-2)12-13-31-18-9-7-16(8-10-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-6-5-11-25-15-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,26,29)(H3,24,27,30)
InChIKeyBKJYSELXLJGLNW-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.27
Rot. Bonds10

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

2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide (PubChem CID 11648145) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide
PubChem CID11648145
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccnc3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C23H27N5O3S/c1-3-28(4-2)12-13-31-18-9-7-16(8-10-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-6-5-11-25-15-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,26,29)(H3,24,27,30)
InChIKeyBKJYSELXLJGLNW-UHFFFAOYSA-N
XLogP4.27
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.27
H-Bond Donors ≤ 53
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-pyridin-3-ylthiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide (CID 11648145) is 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide is CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccnc3)c(NC(N)=O)s2)cc1.
What is the InChIKey of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide?
The InChIKey is BKJYSELXLJGLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-3-28(4-2)12-13-31-18-9-7-16(8-10-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-6-5-11-25-15-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,26,29)(H3,24,27,30).
What are the key properties of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide?
2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-pyridin-3-ylthiophene-3-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 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-pyridin-3-ylthiophene-3-carboxamide is sourced from PubChem (CID 11648145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).