4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide

C19H20N4O3S2 — CID 7615372

IUPAC4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
SMILESO=C(Nc1ncnc2sccc12)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H20N4O3S2/c24-18(22-17-16-9-12-27-19(16)21-13-20-17)14-5-7-15(8-6-14)28(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,20,21,22,24)
InChIKeyBCHWWDPWEUZSEV-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.51
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide

4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide (PubChem CID 7615372) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
PubChem CID7615372
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
SMILESO=C(Nc1ncnc2sccc12)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H20N4O3S2/c24-18(22-17-16-9-12-27-19(16)21-13-20-17)14-5-7-15(8-6-14)28(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,20,21,22,24)
InChIKeyBCHWWDPWEUZSEV-UHFFFAOYSA-N
XLogP3.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(thieno[2,3-d]pyrimidin-4-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 44899558
4-ethylsulfonyl-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615469
N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 16953467
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
4-pyrrolidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 9179278
4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357041
4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide
CID 3404667
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
N-(1,2-oxazol-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 71797749
N-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 17440704

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide (CID 7615372) is 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide is O=C(Nc1ncnc2sccc12)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The InChIKey is BCHWWDPWEUZSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c24-18(22-17-16-9-12-27-19(16)21-13-20-17)14-5-7-15(8-6-14)28(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,20,21,22,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide has a molecular weight of 416.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide is sourced from PubChem (CID 7615372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).