(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

C21H31N3O4S3 — CID 42009059

IUPAC(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCCCn1c(S[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H31N3O4S3/c1-6-8-10-24-20(26)17-13(3)14(4)29-18(17)22-21(24)30-15(5)19(25)23(7-2)16-9-11-31(27,28)12-16/h15-16H,6-12H2,1-5H3/t15-,16+/m1/s1
InChIKeyVJBMMBPNQYISRF-CVEARBPZSA-N
MW485.70 g/mol
LogP3.39
Rot. Bonds8

About (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (PubChem CID 42009059) has the molecular formula C21H31N3O4S3 and a molecular weight of 485.70 g/mol. Its IUPAC name is (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
PubChem CID42009059
Molecular FormulaC21H31N3O4S3
Molecular Weight485.70 g/mol
Exact Mass485.15
IUPAC Name(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCCCn1c(S[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H31N3O4S3/c1-6-8-10-24-20(26)17-13(3)14(4)29-18(17)22-21(24)30-15(5)19(25)23(7-2)16-9-11-31(27,28)12-16/h15-16H,6-12H2,1-5H3/t15-,16+/m1/s1
InChIKeyVJBMMBPNQYISRF-CVEARBPZSA-N
XLogP3.39
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.70
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide with MolForge

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Related Compounds

N-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 42008953
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 42979358
3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 22830706
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 26011811
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8986018
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide
CID 42905090
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378229
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378231
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-cyanophenyl)propanamide
CID 42978770
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 26933225
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The IUPAC name of (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (CID 42009059) is (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The canonical SMILES for (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is CCCCn1c(S[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The InChIKey is VJBMMBPNQYISRF-CVEARBPZSA-N. The full InChI is InChI=1S/C21H31N3O4S3/c1-6-8-10-24-20(26)17-13(3)14(4)29-18(17)22-21(24)30-15(5)19(25)23(7-2)16-9-11-31(27,28)12-16/h15-16H,6-12H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide has a molecular weight of 485.70 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 42009059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).