N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C23H27N3O2S2 — CID 86939966

IUPACN-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC1CC1)C(=O)c1sc2nc(CSc3cc(C)ccc3C)[nH]c(=O)c2c1C
InChIInChI=1S/C23H27N3O2S2/c1-5-26(11-16-8-9-16)23(28)20-15(4)19-21(27)24-18(25-22(19)30-20)12-29-17-10-13(2)6-7-14(17)3/h6-7,10,16H,5,8-9,11-12H2,1-4H3,(H,24,25,27)
InChIKeyMIVHSRZPTAPUHE-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.07
Rot. Bonds7

About N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 86939966) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID86939966
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC NameN-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC1CC1)C(=O)c1sc2nc(CSc3cc(C)ccc3C)[nH]c(=O)c2c1C
InChIInChI=1S/C23H27N3O2S2/c1-5-26(11-16-8-9-16)23(28)20-15(4)19-21(27)24-18(25-22(19)30-20)12-29-17-10-13(2)6-7-14(17)3/h6-7,10,16H,5,8-9,11-12H2,1-4H3,(H,24,25,27)
InChIKeyMIVHSRZPTAPUHE-UHFFFAOYSA-N
XLogP5.07
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 86939966) is N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC1CC1)C(=O)c1sc2nc(CSc3cc(C)ccc3C)[nH]c(=O)c2c1C.
What is the InChIKey of N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MIVHSRZPTAPUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-5-26(11-16-8-9-16)23(28)20-15(4)19-21(27)24-18(25-22(19)30-20)12-29-17-10-13(2)6-7-14(17)3/h6-7,10,16H,5,8-9,11-12H2,1-4H3,(H,24,25,27).
What are the key properties of N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 86939966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).