N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C23H28N4O7S2 — CID 3592262

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)cc1OC
InChIInChI=1S/C23H28N4O7S2/c1-15-21(36(30,31)27-8-10-34-11-9-27)20-22(35-15)25-14-26(23(20)29)13-19(28)24-7-6-16-4-5-17(32-2)18(12-16)33-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,24,28)
InChIKeyNVQTUHUSZGXVOL-UHFFFAOYSA-N
MW536.63 g/mol
LogP1.16
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 3592262) has the molecular formula C23H28N4O7S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID3592262
Molecular FormulaC23H28N4O7S2
Molecular Weight536.63 g/mol
Exact Mass536.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)cc1OC
InChIInChI=1S/C23H28N4O7S2/c1-15-21(36(30,31)27-8-10-34-11-9-27)20-22(35-15)25-14-26(23(20)29)13-19(28)24-7-6-16-4-5-17(32-2)18(12-16)33-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,24,28)
InChIKeyNVQTUHUSZGXVOL-UHFFFAOYSA-N
XLogP1.16
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4065692
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98186547
N-[3-(diethylamino)propyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 126478860
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1194666
2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478883
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 15994132
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5128720
2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5177406
benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874123
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30146034
N-butyl-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4137612
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 126478791

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 3592262) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is COc1ccc(CCNC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is NVQTUHUSZGXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S2/c1-15-21(36(30,31)27-8-10-34-11-9-27)20-22(35-15)25-14-26(23(20)29)13-19(28)24-7-6-16-4-5-17(32-2)18(12-16)33-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 536.63 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 3592262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).