(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

C16H24N4O3S — CID 97403877

IUPAC(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCc1cnc(N2C[C@@H]3[C@@H](C(=O)NC(C)C)CCS(=O)(=O)[C@@H]3C2)nc1
InChIInChI=1S/C16H24N4O3S/c1-10(2)19-15(21)12-4-5-24(22,23)14-9-20(8-13(12)14)16-17-6-11(3)7-18-16/h6-7,10,12-14H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,13+,14+/m0/s1
InChIKeyKGKJFRKSFBPZHM-BFHYXJOUSA-N
MW352.46 g/mol
LogP0.55
Rot. Bonds3

About (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (PubChem CID 97403877) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
PubChem CID97403877
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCc1cnc(N2C[C@@H]3[C@@H](C(=O)NC(C)C)CCS(=O)(=O)[C@@H]3C2)nc1
InChIInChI=1S/C16H24N4O3S/c1-10(2)19-15(21)12-4-5-24(22,23)14-9-20(8-13(12)14)16-17-6-11(3)7-18-16/h6-7,10,12-14H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,13+,14+/m0/s1
InChIKeyKGKJFRKSFBPZHM-BFHYXJOUSA-N
XLogP0.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70788037
(4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403868
(4S,4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403869
(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403880
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512436
(4S,4aS,7aS)-1,1-dioxo-N-propan-2-yl-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512457
(4S,4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512459
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512460
(4S,4aS,7aS)-N-(2-methylpropyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512479
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512481
(4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 124781124
(4S,4aS,7aS)-N-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512519

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The IUPAC name of (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (CID 97403877) is (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.
What is the SMILES notation for (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The canonical SMILES for (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is Cc1cnc(N2C[C@@H]3[C@@H](C(=O)NC(C)C)CCS(=O)(=O)[C@@H]3C2)nc1.
What is the InChIKey of (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The InChIKey is KGKJFRKSFBPZHM-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-10(2)19-15(21)12-4-5-24(22,23)14-9-20(8-13(12)14)16-17-6-11(3)7-18-16/h6-7,10,12-14H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,13+,14+/m0/s1.
What are the key properties of (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 97403877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).