N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide

C16H20F2N2OS2 — CID 146284483

IUPACN-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C(Nc1sc2c(c1SNC1CCC1)CCCC2)C1CC1(F)F
InChIInChI=1S/C16H20F2N2OS2/c17-16(18)8-11(16)14(21)19-15-13(23-20-9-4-3-5-9)10-6-1-2-7-12(10)22-15/h9,11,20H,1-8H2,(H,19,21)
InChIKeyQPRCGCXXKWREJV-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.37
Rot. Bonds5

About N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 146284483) has the molecular formula C16H20F2N2OS2 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID146284483
Molecular FormulaC16H20F2N2OS2
Molecular Weight358.48 g/mol
Exact Mass358.10
IUPAC NameN-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C(Nc1sc2c(c1SNC1CCC1)CCCC2)C1CC1(F)F
InChIInChI=1S/C16H20F2N2OS2/c17-16(18)8-11(16)14(21)19-15-13(23-20-9-4-3-5-9)10-6-1-2-7-12(10)22-15/h9,11,20H,1-8H2,(H,19,21)
InChIKeyQPRCGCXXKWREJV-UHFFFAOYSA-N
XLogP4.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 146284483) is N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is O=C(Nc1sc2c(c1SNC1CCC1)CCCC2)C1CC1(F)F.
What is the InChIKey of N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is QPRCGCXXKWREJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2OS2/c17-16(18)8-11(16)14(21)19-15-13(23-20-9-4-3-5-9)10-6-1-2-7-12(10)22-15/h9,11,20H,1-8H2,(H,19,21).
What are the key properties of N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 146284483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).