2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide

C18H22N4O2S2 — CID 8585377

IUPAC2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C18H22N4O2S2/c1-4-7-19-14(23)9-22(3)11(2)16-20-17(24)15-12(10-26-18(15)21-16)13-6-5-8-25-13/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,23)(H,20,21,24)/t11-/m0/s1
InChIKeyBPQBRVYCGICEBO-NSHDSACASA-N
MW390.53 g/mol
LogP3.23
Rot. Bonds7

About 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide

2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide (PubChem CID 8585377) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide
PubChem CID8585377
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C18H22N4O2S2/c1-4-7-19-14(23)9-22(3)11(2)16-20-17(24)15-12(10-26-18(15)21-16)13-6-5-8-25-13/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,23)(H,20,21,24)/t11-/m0/s1
InChIKeyBPQBRVYCGICEBO-NSHDSACASA-N
XLogP3.23
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R)-1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023237
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
CID 8818849
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
2-[methyl-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]-N-propylacetamide
CID 135809027
2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118730
2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932754
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932753
2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602484
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7766065
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] cyclopentanecarboxylate
CID 7932821
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate
CID 7932741

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide?
The IUPAC name of 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide (CID 8585377) is 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide is CCCNC(=O)CN(C)[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide?
The InChIKey is BPQBRVYCGICEBO-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-4-7-19-14(23)9-22(3)11(2)16-20-17(24)15-12(10-26-18(15)21-16)13-6-5-8-25-13/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,23)(H,20,21,24)/t11-/m0/s1.
What are the key properties of 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide?
2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide has a molecular weight of 390.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide is sourced from PubChem (CID 8585377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).