N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide

C20H24N2O4S2 — CID 139552259

IUPACN-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc(-c2cc3c(s2)CCN(CC2CC2)C3)cc(OC)c1O
InChIInChI=1S/C20H24N2O4S2/c1-3-28(24,25)21-16-8-14(9-17(26-2)20(16)23)19-10-15-12-22(11-13-4-5-13)7-6-18(15)27-19/h3,8-10,13,21,23H,1,4-7,11-12H2,2H3
InChIKeyQLDHETVBNNIZPJ-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.78
Rot. Bonds7

About N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide

N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide (PubChem CID 139552259) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide
PubChem CID139552259
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC NameN-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc(-c2cc3c(s2)CCN(CC2CC2)C3)cc(OC)c1O
InChIInChI=1S/C20H24N2O4S2/c1-3-28(24,25)21-16-8-14(9-17(26-2)20(16)23)19-10-15-12-22(11-13-4-5-13)7-6-18(15)27-19/h3,8-10,13,21,23H,1,4-7,11-12H2,2H3
InChIKeyQLDHETVBNNIZPJ-UHFFFAOYSA-N
XLogP3.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide?
The IUPAC name of N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide (CID 139552259) is N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide.
What is the SMILES notation for N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide?
The canonical SMILES for N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cc(-c2cc3c(s2)CCN(CC2CC2)C3)cc(OC)c1O.
What is the InChIKey of N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide?
The InChIKey is QLDHETVBNNIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-3-28(24,25)21-16-8-14(9-17(26-2)20(16)23)19-10-15-12-22(11-13-4-5-13)7-6-18(15)27-19/h3,8-10,13,21,23H,1,4-7,11-12H2,2H3.
What are the key properties of N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide?
N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide has a molecular weight of 420.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide is sourced from PubChem (CID 139552259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).