1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one

C17H18ClN5O3S3 — CID 142647089

IUPAC1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(S(=O)(=O)CCc4ccc(Cl)s4)CC3=O)sc12
InChIInChI=1S/C17H18ClN5O3S3/c18-14-2-1-11(27-14)3-6-29(25,26)23-5-4-22(15(24)9-23)8-12-7-13-16(28-12)17(19)21-10-20-13/h1-2,7,10H,3-6,8-9H2,(H2,19,20,21)
InChIKeyNFWKLQXQYQBNAS-UHFFFAOYSA-N
MW472.02 g/mol
LogP2.21
Rot. Bonds6

About 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one

1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one (PubChem CID 142647089) has the molecular formula C17H18ClN5O3S3 and a molecular weight of 472.02 g/mol. Its IUPAC name is 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
PubChem CID142647089
Molecular FormulaC17H18ClN5O3S3
Molecular Weight472.02 g/mol
Exact Mass471.03
IUPAC Name1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(S(=O)(=O)CCc4ccc(Cl)s4)CC3=O)sc12
InChIInChI=1S/C17H18ClN5O3S3/c18-14-2-1-11(27-14)3-6-29(25,26)23-5-4-22(15(24)9-23)8-12-7-13-16(28-12)17(19)21-10-20-13/h1-2,7,10H,3-6,8-9H2,(H2,19,20,21)
InChIKeyNFWKLQXQYQBNAS-UHFFFAOYSA-N
XLogP2.21
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.02
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
CID 142647119
4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11070206
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid
CID 158398293
tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 11731240
1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one
CID 54454774
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-2-one
CID 10027758
4-[2-(5-chloro-4-methoxythiophen-2-yl)ethylsulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 142647111
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one
CID 87893820
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
1-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-ethylsulfonylpiperazin-2-one
CID 162677270
4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 142657321

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one (CID 142647089) is 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(S(=O)(=O)CCc4ccc(Cl)s4)CC3=O)sc12.
What is the InChIKey of 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one?
The InChIKey is NFWKLQXQYQBNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S3/c18-14-2-1-11(27-14)3-6-29(25,26)23-5-4-22(15(24)9-23)8-12-7-13-16(28-12)17(19)21-10-20-13/h1-2,7,10H,3-6,8-9H2,(H2,19,20,21).
What are the key properties of 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one?
1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one has a molecular weight of 472.02 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one is sourced from PubChem (CID 142647089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).