1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine

C25H28FN3S — CID 142836425

IUPAC1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine
SMILES[H]/N=C(\C=C\C1C=C2CCCC2=CC1)c1cc(NC(=C)CC2=CCCS2)c(F)cc1N
InChIInChI=1S/C25H28FN3S/c1-16(12-20-6-3-11-30-20)29-25-14-21(24(28)15-22(25)26)23(27)10-8-17-7-9-18-4-2-5-19(18)13-17/h6,8-10,13-15,17,27,29H,1-5,7,11-12,28H2/b10-8+,27-23+
InChIKeyKWDSCLAKMWNIDX-OKDRCJECSA-N
MW421.59 g/mol
LogP6.73
Rot. Bonds7

About 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine

1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine (PubChem CID 142836425) has the molecular formula C25H28FN3S and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine
PubChem CID142836425
Molecular FormulaC25H28FN3S
Molecular Weight421.59 g/mol
Exact Mass421.20
IUPAC Name1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine
SMILES[H]/N=C(\C=C\C1C=C2CCCC2=CC1)c1cc(NC(=C)CC2=CCCS2)c(F)cc1N
InChIInChI=1S/C25H28FN3S/c1-16(12-20-6-3-11-30-20)29-25-14-21(24(28)15-22(25)26)23(27)10-8-17-7-9-18-4-2-5-19(18)13-17/h6,8-10,13-15,17,27,29H,1-5,7,11-12,28H2/b10-8+,27-23+
InChIKeyKWDSCLAKMWNIDX-OKDRCJECSA-N
XLogP6.73
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine?
The IUPAC name of 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine (CID 142836425) is 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine?
The canonical SMILES for 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine is [H]/N=C(\C=C\C1C=C2CCCC2=CC1)c1cc(NC(=C)CC2=CCCS2)c(F)cc1N.
What is the InChIKey of 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine?
The InChIKey is KWDSCLAKMWNIDX-OKDRCJECSA-N. The full InChI is InChI=1S/C25H28FN3S/c1-16(12-20-6-3-11-30-20)29-25-14-21(24(28)15-22(25)26)23(27)10-8-17-7-9-18-4-2-5-19(18)13-17/h6,8-10,13-15,17,27,29H,1-5,7,11-12,28H2/b10-8+,27-23+.
What are the key properties of 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine?
1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine has a molecular weight of 421.59 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2-fluoro-5-[(E)-3-(2,3,5,6-tetrahydro-1H-inden-5-yl)prop-2-enimidoyl]benzene-1,4-diamine is sourced from PubChem (CID 142836425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).