N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide

C15H24N2O3S — CID 164639960

IUPACN-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCS(=O)(=O)C(C)(C)C2)c(C)n1C
InChIInChI=1S/C15H24N2O3S/c1-10-8-13(11(2)17(10)5)14(18)16-12-6-7-21(19,20)15(3,4)9-12/h8,12H,6-7,9H2,1-5H3,(H,16,18)/t12-/m0/s1
InChIKeyLFAUTWLBUCMTOQ-LBPRGKRZSA-N
MW312.44 g/mol
LogP1.73
Rot. Bonds2

About N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide

N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide (PubChem CID 164639960) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide
PubChem CID164639960
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCS(=O)(=O)C(C)(C)C2)c(C)n1C
InChIInChI=1S/C15H24N2O3S/c1-10-8-13(11(2)17(10)5)14(18)16-12-6-7-21(19,20)15(3,4)9-12/h8,12H,6-7,9H2,1-5H3,(H,16,18)/t12-/m0/s1
InChIKeyLFAUTWLBUCMTOQ-LBPRGKRZSA-N
XLogP1.73
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide (CID 164639960) is N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C(C)(C)C2)c(C)n1C.
What is the InChIKey of N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide?
The InChIKey is LFAUTWLBUCMTOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-10-8-13(11(2)17(10)5)14(18)16-12-6-7-21(19,20)15(3,4)9-12/h8,12H,6-7,9H2,1-5H3,(H,16,18)/t12-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide?
N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 164639960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).