2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H19FN4OS — CID 155807675

IUPAC2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCc2cc3cc(F)ccc3[nH]2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H19FN4OS/c21-12-5-6-15-11(9-12)10-13(23-15)7-8-22-20-24-18(26)17-14-3-1-2-4-16(14)27-19(17)25-20/h5-6,9-10,23H,1-4,7-8H2,(H2,22,24,25,26)
InChIKeyCBZGDXHSLHYMQH-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.14
Rot. Bonds4

About 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 155807675) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID155807675
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCc2cc3cc(F)ccc3[nH]2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H19FN4OS/c21-12-5-6-15-11(9-12)10-13(23-15)7-8-22-20-24-18(26)17-14-3-1-2-4-16(14)27-19(17)25-20/h5-6,9-10,23H,1-4,7-8H2,(H2,22,24,25,26)
InChIKeyCBZGDXHSLHYMQH-UHFFFAOYSA-N
XLogP4.14
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-Amino-5-(Phenylsulfanyl)-3,9-Dihydro-4h-Pyrimido[4,5-B]indol-4-One
CID 135566834
2-(1H-indol-2-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 71747836
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3935680
2-(1-methyl-1H-indol-3-yl)-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 4770610
2-[3-(Dimethylamino)propylamino]-3-methyl-6-(1-methylindol-5-yl)thieno[3,2-d]pyrimidin-4-one
CID 49792829
N-(2-(1H-indol-3-yl)ethyl)-2-amino-5-phenylthiophene-3-carboxamide
CID 53383647
16-Thia-3,13,24-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,15(23),17,19,21-nonaen-14-one
CID 137645185
4-(Butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45485225
2-[[(Z)-indol-3-ylidenemethyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 135688244
2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17486418
N-(1H-benzimidazol-2-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 17534070
8-Methyl-5-phenyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45375892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 155807675) is 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(NCCc2cc3cc(F)ccc3[nH]2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CBZGDXHSLHYMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-12-5-6-15-11(9-12)10-13(23-15)7-8-22-20-24-18(26)17-14-3-1-2-4-16(14)27-19(17)25-20/h5-6,9-10,23H,1-4,7-8H2,(H2,22,24,25,26).
What are the key properties of 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 382.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoro-1H-indol-2-yl)ethylamino]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155807675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).