(2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide

C30H34N4O5S2 — CID 98215725

IUPAC(2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
SMILESCC[C@@H](Sc1nc2c(sc3ccccc32)c(=O)n1CCCC(=O)NC[C@@H]1CCCO1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C30H34N4O5S2/c1-3-23(28(36)32-19-9-6-10-20(17-19)38-2)41-30-33-26-22-12-4-5-13-24(22)40-27(26)29(37)34(30)15-7-14-25(35)31-18-21-11-8-16-39-21/h4-6,9-10,12-13,17,21,23H,3,7-8,11,14-16,18H2,1-2H3,(H,31,35)(H,32,36)/t21-,23+/m0/s1
InChIKeyYPCHXKMLZWILNB-JTHBVZDNSA-N
MW594.76 g/mol
LogP5.20
Rot. Bonds12

About (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide

(2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 98215725) has the molecular formula C30H34N4O5S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID98215725
Molecular FormulaC30H34N4O5S2
Molecular Weight594.76 g/mol
Exact Mass594.20
IUPAC Name(2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
SMILESCC[C@@H](Sc1nc2c(sc3ccccc32)c(=O)n1CCCC(=O)NC[C@@H]1CCCO1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C30H34N4O5S2/c1-3-23(28(36)32-19-9-6-10-20(17-19)38-2)41-30-33-26-22-12-4-5-13-24(22)40-27(26)29(37)34(30)15-7-14-25(35)31-18-21-11-8-16-39-21/h4-6,9-10,12-13,17,21,23H,3,7-8,11,14-16,18H2,1-2H3,(H,31,35)(H,32,36)/t21-,23+/m0/s1
InChIKeyYPCHXKMLZWILNB-JTHBVZDNSA-N
XLogP5.20
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 6622950
3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46256385
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4208311
N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4604629
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589632
4-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589626
4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98360111
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084198
N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 5323219
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
N-(4-methoxyphenyl)-2-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634809
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9329570

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (CID 98215725) is (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is CC[C@@H](Sc1nc2c(sc3ccccc32)c(=O)n1CCCC(=O)NC[C@@H]1CCCO1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is YPCHXKMLZWILNB-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H34N4O5S2/c1-3-23(28(36)32-19-9-6-10-20(17-19)38-2)41-30-33-26-22-12-4-5-13-24(22)40-27(26)29(37)34(30)15-7-14-25(35)31-18-21-11-8-16-39-21/h4-6,9-10,12-13,17,21,23H,3,7-8,11,14-16,18H2,1-2H3,(H,31,35)(H,32,36)/t21-,23+/m0/s1.
What are the key properties of (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
(2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 594.76 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 98215725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).