7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C29H30F3N5O3S2 — CID 10189242

IUPAC7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1cccc(S(=O)(=O)C2CCc3c(sc4ncn(CCN5CCN(c6cccc(C(F)(F)F)c6)CC5)c(=O)c34)C2)c1
InChIInChI=1S/C29H30F3N5O3S2/c30-29(31,32)19-3-1-5-21(15-19)36-12-9-35(10-13-36)11-14-37-18-34-27-26(28(37)38)24-8-7-23(17-25(24)41-27)42(39,40)22-6-2-4-20(33)16-22/h1-6,15-16,18,23H,7-14,17,33H2
InChIKeyFGFIDTRPFIEKID-UHFFFAOYSA-N
MW617.72 g/mol
LogP4.21
Rot. Bonds6

About 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10189242) has the molecular formula C29H30F3N5O3S2 and a molecular weight of 617.72 g/mol. Its IUPAC name is 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10189242
Molecular FormulaC29H30F3N5O3S2
Molecular Weight617.72 g/mol
Exact Mass617.17
IUPAC Name7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1cccc(S(=O)(=O)C2CCc3c(sc4ncn(CCN5CCN(c6cccc(C(F)(F)F)c6)CC5)c(=O)c34)C2)c1
InChIInChI=1S/C29H30F3N5O3S2/c30-29(31,32)19-3-1-5-21(15-19)36-12-9-35(10-13-36)11-14-37-18-34-27-26(28(37)38)24-8-7-23(17-25(24)41-27)42(39,40)22-6-2-4-20(33)16-22/h1-6,15-16,18,23H,7-14,17,33H2
InChIKeyFGFIDTRPFIEKID-UHFFFAOYSA-N
XLogP4.21
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10189242) is 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Nc1cccc(S(=O)(=O)C2CCc3c(sc4ncn(CCN5CCN(c6cccc(C(F)(F)F)c6)CC5)c(=O)c34)C2)c1.
What is the InChIKey of 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FGFIDTRPFIEKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3S2/c30-29(31,32)19-3-1-5-21(15-19)36-12-9-35(10-13-36)11-14-37-18-34-27-26(28(37)38)24-8-7-23(17-25(24)41-27)42(39,40)22-6-2-4-20(33)16-22/h1-6,15-16,18,23H,7-14,17,33H2.
What are the key properties of 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 617.72 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10189242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).