4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine

C21H24N4O2S2 — CID 147795831

IUPAC4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine
SMILESCCc1cc2c(N3CC[C@@H]4[C@@H](CCN4S(=O)(=O)c4ccccc4)C3)ncnc2s1
InChIInChI=1S/C21H24N4O2S2/c1-2-16-12-18-20(22-14-23-21(18)28-16)24-10-9-19-15(13-24)8-11-25(19)29(26,27)17-6-4-3-5-7-17/h3-7,12,14-15,19H,2,8-11,13H2,1H3/t15-,19+/m0/s1
InChIKeyHKNUEHGZPMIXLB-HNAYVOBHSA-N
MW428.58 g/mol
LogP3.54
Rot. Bonds4

About 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine

4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine (PubChem CID 147795831) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine
PubChem CID147795831
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine
SMILESCCc1cc2c(N3CC[C@@H]4[C@@H](CCN4S(=O)(=O)c4ccccc4)C3)ncnc2s1
InChIInChI=1S/C21H24N4O2S2/c1-2-16-12-18-20(22-14-23-21(18)28-16)24-10-9-19-15(13-24)8-11-25(19)29(26,27)17-6-4-3-5-7-17/h3-7,12,14-15,19H,2,8-11,13H2,1H3/t15-,19+/m0/s1
InChIKeyHKNUEHGZPMIXLB-HNAYVOBHSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[(3aR,7aS)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364787
6-ethyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 31538355
6-ethyl-4-(4-methylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 21062788
N-[1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propane-1-sulfonamide
CID 55626661
1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 60507618
4-(4-chloropiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidine
CID 63388915
N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide
CID 164965241
6-ethyl-4-[4-(2-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 962678
[(3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92877110
(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92877263
6-ethyl-4-[4-(triazol-1-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 133455661
N-ethyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
CID 146646078

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine (CID 147795831) is 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine is CCc1cc2c(N3CC[C@@H]4[C@@H](CCN4S(=O)(=O)c4ccccc4)C3)ncnc2s1.
What is the InChIKey of 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine?
The InChIKey is HKNUEHGZPMIXLB-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-2-16-12-18-20(22-14-23-21(18)28-16)24-10-9-19-15(13-24)8-11-25(19)29(26,27)17-6-4-3-5-7-17/h3-7,12,14-15,19H,2,8-11,13H2,1H3/t15-,19+/m0/s1.
What are the key properties of 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine?
4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine has a molecular weight of 428.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 147795831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).