2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide

C19H23N4O2S2+ — CID 3698189

IUPAC2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)sc3[nH+]2)cc1
InChIInChI=1S/C19H22N4O2S2/c1-11-12(2)27-18-16(11)17(20)22-19(23-18)26-10-15(24)21-9-8-13-4-6-14(25-3)7-5-13/h4-7H,8-10H2,1-3H3,(H,21,24)(H2,20,22,23)/p+1
InChIKeyABXVDNQUZFYPAY-UHFFFAOYSA-O
MW403.55 g/mol
LogP2.77
Rot. Bonds7

About 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 3698189) has the molecular formula C19H23N4O2S2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID3698189
Molecular FormulaC19H23N4O2S2+
Molecular Weight403.55 g/mol
Exact Mass403.13
IUPAC Name2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)sc3[nH+]2)cc1
InChIInChI=1S/C19H22N4O2S2/c1-11-12(2)27-18-16(11)17(20)22-19(23-18)26-10-15(24)21-9-8-13-4-6-14(25-3)7-5-13/h4-7H,8-10H2,1-3H3,(H,21,24)(H2,20,22,23)/p+1
InChIKeyABXVDNQUZFYPAY-UHFFFAOYSA-O
XLogP2.77
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883642
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 43249711
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 39084874
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2584637
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide
CID 46997951
N-[2-(4-methoxyphenyl)ethyl]-2-[6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
CID 16916764
N-[2-(4-chlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800729
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 79682657
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773410
N-[2-(4-methoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2577686

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 3698189) is 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)sc3[nH+]2)cc1.
What is the InChIKey of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is ABXVDNQUZFYPAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O2S2/c1-11-12(2)27-18-16(11)17(20)22-19(23-18)26-10-15(24)21-9-8-13-4-6-14(25-3)7-5-13/h4-7H,8-10H2,1-3H3,(H,21,24)(H2,20,22,23)/p+1.
What are the key properties of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 403.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 3698189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).