difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

C33H48F3NO3S2 — CID 143276194

IUPACdifluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC/C=C(/C)C(CC)(C1=CCC(CCF)C=C1)C(C)/C=C/SC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)C.FCF
InChIInChI=1S/C32H46FNO3S2.CH2F2/c1-7-9-23(5)32(8-2,26-12-10-25(11-13-26)16-19-33)24(6)18-21-38-30(22(3)4)27-14-15-28(39-27)31(37)34-20-17-29(35)36;2-1-3/h9-10,12-15,18,21-22,24-25,30H,7-8,11,16-17,19-20H2,1-6H3,(H,34,37)(H,35,36);1H2/b21-18+,23-9-;
InChIKeyRZVRPSSPTRQKSM-QXBAFOQRSA-N
MW627.88 g/mol
LogP10.03
Rot. Bonds16

About difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276194) has the molecular formula C33H48F3NO3S2 and a molecular weight of 627.88 g/mol. Its IUPAC name is difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Namedifluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID143276194
Molecular FormulaC33H48F3NO3S2
Molecular Weight627.88 g/mol
Exact Mass627.30
IUPAC Namedifluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC/C=C(/C)C(CC)(C1=CCC(CCF)C=C1)C(C)/C=C/SC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)C.FCF
InChIInChI=1S/C32H46FNO3S2.CH2F2/c1-7-9-23(5)32(8-2,26-12-10-25(11-13-26)16-19-33)24(6)18-21-38-30(22(3)4)27-14-15-28(39-27)31(37)34-20-17-29(35)36;2-1-3/h9-10,12-15,18,21-22,24-25,30H,7-8,11,16-17,19-20H2,1-6H3,(H,34,37)(H,35,36);1H2/b21-18+,23-9-;
InChIKeyRZVRPSSPTRQKSM-QXBAFOQRSA-N
XLogP10.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.88
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276194) is difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is CC/C=C(/C)C(CC)(C1=CCC(CCF)C=C1)C(C)/C=C/SC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)C.FCF.
What is the InChIKey of difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is RZVRPSSPTRQKSM-QXBAFOQRSA-N. The full InChI is InChI=1S/C32H46FNO3S2.CH2F2/c1-7-9-23(5)32(8-2,26-12-10-25(11-13-26)16-19-33)24(6)18-21-38-30(22(3)4)27-14-15-28(39-27)31(37)34-20-17-29(35)36;2-1-3/h9-10,12-15,18,21-22,24-25,30H,7-8,11,16-17,19-20H2,1-6H3,(H,34,37)(H,35,36);1H2/b21-18+,23-9-;.
What are the key properties of difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 627.88 g/mol, XLogP of 10.03, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).