1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

C15H19N3O3S3 — CID 154801340

IUPAC1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
SMILESCc1ncsc1CCNC(=O)N[C@H]1C[C@H](C)S(=O)(=O)c2sccc21
InChIInChI=1S/C15H19N3O3S3/c1-9-7-12(11-4-6-22-14(11)24(9,20)21)18-15(19)16-5-3-13-10(2)17-8-23-13/h4,6,8-9,12H,3,5,7H2,1-2H3,(H2,16,18,19)/t9-,12-/m0/s1
InChIKeyRIKDOXCRFULPQP-CABZTGNLSA-N
MW385.54 g/mol
LogP2.66
Rot. Bonds4

About 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea (PubChem CID 154801340) has the molecular formula C15H19N3O3S3 and a molecular weight of 385.54 g/mol. Its IUPAC name is 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
PubChem CID154801340
Molecular FormulaC15H19N3O3S3
Molecular Weight385.54 g/mol
Exact Mass385.06
IUPAC Name1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
SMILESCc1ncsc1CCNC(=O)N[C@H]1C[C@H](C)S(=O)(=O)c2sccc21
InChIInChI=1S/C15H19N3O3S3/c1-9-7-12(11-4-6-22-14(11)24(9,20)21)18-15(19)16-5-3-13-10(2)17-8-23-13/h4,6,8-9,12H,3,5,7H2,1-2H3,(H2,16,18,19)/t9-,12-/m0/s1
InChIKeyRIKDOXCRFULPQP-CABZTGNLSA-N
XLogP2.66
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea?
The IUPAC name of 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea (CID 154801340) is 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea is Cc1ncsc1CCNC(=O)N[C@H]1C[C@H](C)S(=O)(=O)c2sccc21.
What is the InChIKey of 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea?
The InChIKey is RIKDOXCRFULPQP-CABZTGNLSA-N. The full InChI is InChI=1S/C15H19N3O3S3/c1-9-7-12(11-4-6-22-14(11)24(9,20)21)18-15(19)16-5-3-13-10(2)17-8-23-13/h4,6,8-9,12H,3,5,7H2,1-2H3,(H2,16,18,19)/t9-,12-/m0/s1.
What are the key properties of 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea?
1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea has a molecular weight of 385.54 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea is sourced from PubChem (CID 154801340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).