5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide

C14H12ClN3O3S — CID 124609054

IUPAC5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)c2ccccc21)c1ncncc1Cl
InChIInChI=1S/C14H12ClN3O3S/c15-10-7-16-8-17-13(10)14(19)18-11-5-6-22(20,21)12-4-2-1-3-9(11)12/h1-4,7-8,11H,5-6H2,(H,18,19)/t11-/m0/s1
InChIKeyARYPSGFPKWWHOV-NSHDSACASA-N
MW337.79 g/mol
LogP1.78
Rot. Bonds2

About 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide

5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide (PubChem CID 124609054) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide
PubChem CID124609054
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Name5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)c2ccccc21)c1ncncc1Cl
InChIInChI=1S/C14H12ClN3O3S/c15-10-7-16-8-17-13(10)14(19)18-11-5-6-22(20,21)12-4-2-1-3-9(11)12/h1-4,7-8,11H,5-6H2,(H,18,19)/t11-/m0/s1
InChIKeyARYPSGFPKWWHOV-NSHDSACASA-N
XLogP1.78
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide (CID 124609054) is 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide is O=C(N[C@H]1CCS(=O)(=O)c2ccccc21)c1ncncc1Cl.
What is the InChIKey of 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide?
The InChIKey is ARYPSGFPKWWHOV-NSHDSACASA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c15-10-7-16-8-17-13(10)14(19)18-11-5-6-22(20,21)12-4-2-1-3-9(11)12/h1-4,7-8,11H,5-6H2,(H,18,19)/t11-/m0/s1.
What are the key properties of 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide?
5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide has a molecular weight of 337.79 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 124609054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).