2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide

C21H31N3O2S2 — CID 7770921

IUPAC2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCCCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C21H31N3O2S2/c1-7-10-24-19(26)17-14-9-8-13(21(2,3)4)11-15(14)28-18(17)22-20(24)27-12-16(25)23(5)6/h13H,7-12H2,1-6H3/t13-/m0/s1
InChIKeyAMJZSBDHENMJDH-ZDUSSCGKSA-N
MW421.63 g/mol
LogP4.20
Rot. Bonds5

About 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide

2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 7770921) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID7770921
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC Name2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCCCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C21H31N3O2S2/c1-7-10-24-19(26)17-14-9-8-13(21(2,3)4)11-15(14)28-18(17)22-20(24)27-12-16(25)23(5)6/h13H,7-12H2,1-6H3/t13-/m0/s1
InChIKeyAMJZSBDHENMJDH-ZDUSSCGKSA-N
XLogP4.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7770943
7-tert-butyl-2-hydrazinyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735861
ethyl 2-[(7-tert-butyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 2888436
7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3832261
3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735856
2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9406036
7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3722631
(7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 899410
ethyl 2-[(7-tert-butyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3132878
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903359
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7558097
ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 41248959

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide (CID 7770921) is 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide is CCCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3.
What is the InChIKey of 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is AMJZSBDHENMJDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-7-10-24-19(26)17-14-9-8-13(21(2,3)4)11-15(14)28-18(17)22-20(24)27-12-16(25)23(5)6/h13H,7-12H2,1-6H3/t13-/m0/s1.
What are the key properties of 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 421.63 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 7770921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).