methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C17H16N4O4S3 — CID 4843260

IUPACmethyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)Nc3sccc3C(N)=O)c2c1C
InChIInChI=1S/C17H16N4O4S3/c1-7-11-15(19-8(2)20-16(11)28-12(7)17(24)25-3)27-6-10(22)21-14-9(13(18)23)4-5-26-14/h4-5H,6H2,1-3H3,(H2,18,23)(H,21,22)
InChIKeyVVJWUEQHFIAQDN-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.99
Rot. Bonds6

About methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4843260) has the molecular formula C17H16N4O4S3 and a molecular weight of 436.54 g/mol. Its IUPAC name is methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4843260
Molecular FormulaC17H16N4O4S3
Molecular Weight436.54 g/mol
Exact Mass436.03
IUPAC Namemethyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)Nc3sccc3C(N)=O)c2c1C
InChIInChI=1S/C17H16N4O4S3/c1-7-11-15(19-8(2)20-16(11)28-12(7)17(24)25-3)27-6-10(22)21-14-9(13(18)23)4-5-26-14/h4-5H,6H2,1-3H3,(H2,18,23)(H,21,22)
InChIKeyVVJWUEQHFIAQDN-UHFFFAOYSA-N
XLogP2.99
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 4843260) is methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(SCC(=O)Nc3sccc3C(N)=O)c2c1C.
What is the InChIKey of methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VVJWUEQHFIAQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S3/c1-7-11-15(19-8(2)20-16(11)28-12(7)17(24)25-3)27-6-10(22)21-14-9(13(18)23)4-5-26-14/h4-5H,6H2,1-3H3,(H2,18,23)(H,21,22).
What are the key properties of methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 436.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4843260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).