N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide

C23H22N4OS — CID 46886502

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide
SMILESCCN(C(=O)c1csc2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H22N4OS/c1-3-27(22(28)19-15-29-20-12-8-7-11-18(19)20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyYGESGPJKZMTNLY-INIZCTEOSA-N
MW402.52 g/mol
LogP5.53
Rot. Bonds6

About N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 46886502) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide
PubChem CID46886502
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide
SMILESCCN(C(=O)c1csc2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H22N4OS/c1-3-27(22(28)19-15-29-20-12-8-7-11-18(19)20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyYGESGPJKZMTNLY-INIZCTEOSA-N
XLogP5.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 9549298
8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
Benzothienopyrimidinone deriv., 16b
CID 135927964
N-[1-[[(2R)-1-oxo-1-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 10122346
8-methyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328638
Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5328640
8-methyl-2-(phenylamino)-6-(thiophen-2-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328645
N-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)benzamide
CID 25023775
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237168
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237169
N,N,5,7-tetramethyl-3-(4-(2-(pyrimidin-2-ylamino)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53325842
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide (CID 46886502) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide is CCN(C(=O)c1csc2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is YGESGPJKZMTNLY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-27(22(28)19-15-29-20-12-8-7-11-18(19)20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46886502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).