3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide

C25H29FN4O2S — CID 90847669

IUPAC3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide
SMILES[H]/N=C(C)/C(=C\C(C=C)c1cccs1)NC(=O)c1ccc(NC(=O)C(C)N2CCCC2)c(F)c1
InChIInChI=1S/C25H29FN4O2S/c1-4-18(23-8-7-13-33-23)15-22(16(2)27)29-25(32)19-9-10-21(20(26)14-19)28-24(31)17(3)30-11-5-6-12-30/h4,7-10,13-15,17-18,27H,1,5-6,11-12H2,2-3H3,(H,28,31)(H,29,32)/b22-15+,27-16+
InChIKeyGSTJRYMMZJZFEH-QHPKCYJTSA-N
MW468.60 g/mol
LogP4.93
Rot. Bonds9

About 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide

3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide (PubChem CID 90847669) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide
PubChem CID90847669
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC Name3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide
SMILES[H]/N=C(C)/C(=C\C(C=C)c1cccs1)NC(=O)c1ccc(NC(=O)C(C)N2CCCC2)c(F)c1
InChIInChI=1S/C25H29FN4O2S/c1-4-18(23-8-7-13-33-23)15-22(16(2)27)29-25(32)19-9-10-21(20(26)14-19)28-24(31)17(3)30-11-5-6-12-30/h4,7-10,13-15,17-18,27H,1,5-6,11-12H2,2-3H3,(H,28,31)(H,29,32)/b22-15+,27-16+
InChIKeyGSTJRYMMZJZFEH-QHPKCYJTSA-N
XLogP4.93
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide?
The IUPAC name of 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide (CID 90847669) is 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide.
What is the SMILES notation for 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide?
The canonical SMILES for 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide is [H]/N=C(C)/C(=C\C(C=C)c1cccs1)NC(=O)c1ccc(NC(=O)C(C)N2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide?
The InChIKey is GSTJRYMMZJZFEH-QHPKCYJTSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-4-18(23-8-7-13-33-23)15-22(16(2)27)29-25(32)19-9-10-21(20(26)14-19)28-24(31)17(3)30-11-5-6-12-30/h4,7-10,13-15,17-18,27H,1,5-6,11-12H2,2-3H3,(H,28,31)(H,29,32)/b22-15+,27-16+.
What are the key properties of 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide?
3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide has a molecular weight of 468.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3E)-2-imino-5-thiophen-2-ylhepta-3,6-dien-3-yl]-4-(2-pyrrolidin-1-ylpropanoylamino)benzamide is sourced from PubChem (CID 90847669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).