(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C21H24ClN3O4S2 — CID 40811729

IUPAC(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H24ClN3O4S2/c1-11-12(2)30-19-17(11)20(27)25(8-9-28-4)21(24-19)31-13(3)18(26)23-15-10-14(22)6-7-16(15)29-5/h6-7,10,13H,8-9H2,1-5H3,(H,23,26)/t13-/m1/s1
InChIKeyPJPNFSWKPAHOTL-CYBMUJFWSA-N
MW482.03 g/mol
LogP4.50
Rot. Bonds8

About (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 40811729) has the molecular formula C21H24ClN3O4S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID40811729
Molecular FormulaC21H24ClN3O4S2
Molecular Weight482.03 g/mol
Exact Mass481.09
IUPAC Name(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H24ClN3O4S2/c1-11-12(2)30-19-17(11)20(27)25(8-9-28-4)21(24-19)31-13(3)18(26)23-15-10-14(22)6-7-16(15)29-5/h6-7,10,13H,8-9H2,1-5H3,(H,23,26)/t13-/m1/s1
InChIKeyPJPNFSWKPAHOTL-CYBMUJFWSA-N
XLogP4.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 3173221
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46682659
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570
N-(2,4-dimethoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 3173192
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 16542437
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46696745
N-(5-chloro-2-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46618093
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-cyanophenyl)propanamide
CID 42978770
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224530
N-(2,4-dimethylphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 3173200
2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16542448
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4782041

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 40811729) is (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is COCCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is PJPNFSWKPAHOTL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24ClN3O4S2/c1-11-12(2)30-19-17(11)20(27)25(8-9-28-4)21(24-19)31-13(3)18(26)23-15-10-14(22)6-7-16(15)29-5/h6-7,10,13H,8-9H2,1-5H3,(H,23,26)/t13-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 482.03 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 40811729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).