N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine

C28H32N2OS2 — CID 170100413

IUPACN-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine
SMILESCOc1cc(C2CC2NC(C)Cc2csc3ccccc23)c2scc(CCNC3CC3)c2c1
InChIInChI=1S/C28H32N2OS2/c1-17(11-19-16-32-27-6-4-3-5-22(19)27)30-26-14-24(26)25-13-21(31-2)12-23-18(15-33-28(23)25)9-10-29-20-7-8-20/h3-6,12-13,15-17,20,24,26,29-30H,7-11,14H2,1-2H3
InChIKeyFGBSYUMHWFOEEO-UHFFFAOYSA-N
MW476.71 g/mol
LogP6.50
Rot. Bonds10

About N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine

N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine (PubChem CID 170100413) has the molecular formula C28H32N2OS2 and a molecular weight of 476.71 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine
PubChem CID170100413
Molecular FormulaC28H32N2OS2
Molecular Weight476.71 g/mol
Exact Mass476.20
IUPAC NameN-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine
SMILESCOc1cc(C2CC2NC(C)Cc2csc3ccccc23)c2scc(CCNC3CC3)c2c1
InChIInChI=1S/C28H32N2OS2/c1-17(11-19-16-32-27-6-4-3-5-22(19)27)30-26-14-24(26)25-13-21(31-2)12-23-18(15-33-28(23)25)9-10-29-20-7-8-20/h3-6,12-13,15-17,20,24,26,29-30H,7-11,14H2,1-2H3
InChIKeyFGBSYUMHWFOEEO-UHFFFAOYSA-N
XLogP6.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine (CID 170100413) is N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine is COc1cc(C2CC2NC(C)Cc2csc3ccccc23)c2scc(CCNC3CC3)c2c1.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine?
The InChIKey is FGBSYUMHWFOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OS2/c1-17(11-19-16-32-27-6-4-3-5-22(19)27)30-26-14-24(26)25-13-21(31-2)12-23-18(15-33-28(23)25)9-10-29-20-7-8-20/h3-6,12-13,15-17,20,24,26,29-30H,7-11,14H2,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine?
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine has a molecular weight of 476.71 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-[3-[2-(cyclopropylamino)ethyl]-5-methoxy-1-benzothiophen-7-yl]cyclopropan-1-amine is sourced from PubChem (CID 170100413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).