3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide

C18H14F2N4O3S2 — CID 11575727

IUPAC3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide
SMILESO=C(Nc1ncc2c(n1)CCN(S(=O)(=O)c1cccs1)C2)c1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N4O3S2/c19-13-4-3-11(8-14(13)20)17(25)23-18-21-9-12-10-24(6-5-15(12)22-18)29(26,27)16-2-1-7-28-16/h1-4,7-9H,5-6,10H2,(H,21,22,23,25)
InChIKeyKTVFURBIMRZVRI-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.82
Rot. Bonds4

About 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide

3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide (PubChem CID 11575727) has the molecular formula C18H14F2N4O3S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide
PubChem CID11575727
Molecular FormulaC18H14F2N4O3S2
Molecular Weight436.47 g/mol
Exact Mass436.05
IUPAC Name3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide
SMILESO=C(Nc1ncc2c(n1)CCN(S(=O)(=O)c1cccs1)C2)c1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N4O3S2/c19-13-4-3-11(8-14(13)20)17(25)23-18-21-9-12-10-24(6-5-15(12)22-18)29(26,27)16-2-1-7-28-16/h1-4,7-9H,5-6,10H2,(H,21,22,23,25)
InChIKeyKTVFURBIMRZVRI-UHFFFAOYSA-N
XLogP2.82
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide?
The IUPAC name of 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide (CID 11575727) is 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide.
What is the SMILES notation for 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide?
The canonical SMILES for 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide is O=C(Nc1ncc2c(n1)CCN(S(=O)(=O)c1cccs1)C2)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide?
The InChIKey is KTVFURBIMRZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3S2/c19-13-4-3-11(8-14(13)20)17(25)23-18-21-9-12-10-24(6-5-15(12)22-18)29(26,27)16-2-1-7-28-16/h1-4,7-9H,5-6,10H2,(H,21,22,23,25).
What are the key properties of 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide?
3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide has a molecular weight of 436.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide is sourced from PubChem (CID 11575727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).