(3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

C19H22ClN3O4S2 — CID 71532286

IUPAC(3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESCOc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCOCC4)C(N)=N3)s2)c1
InChIInChI=1S/C19H22ClN3O4S2/c1-18(11-29(24,25)19(17(21)23-18)3-5-27-6-4-19)16-14(20)8-15(28-16)12-7-13(26-2)10-22-9-12/h7-10H,3-6,11H2,1-2H3,(H2,21,23)/t18-/m0/s1
InChIKeyNISZBHKBHMTMGU-SFHVURJKSA-N
MW455.99 g/mol
LogP3.02
Rot. Bonds3

About (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

(3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 71532286) has the molecular formula C19H22ClN3O4S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID71532286
Molecular FormulaC19H22ClN3O4S2
Molecular Weight455.99 g/mol
Exact Mass455.07
IUPAC Name(3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESCOc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCOCC4)C(N)=N3)s2)c1
InChIInChI=1S/C19H22ClN3O4S2/c1-18(11-29(24,25)19(17(21)23-18)3-5-27-6-4-19)16-14(20)8-15(28-16)12-7-13(26-2)10-22-9-12/h7-10H,3-6,11H2,1-2H3,(H2,21,23)/t18-/m0/s1
InChIKeyNISZBHKBHMTMGU-SFHVURJKSA-N
XLogP3.02
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 71532286) is (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is COc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCOCC4)C(N)=N3)s2)c1.
What is the InChIKey of (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is NISZBHKBHMTMGU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22ClN3O4S2/c1-18(11-29(24,25)19(17(21)23-18)3-5-27-6-4-19)16-14(20)8-15(28-16)12-7-13(26-2)10-22-9-12/h7-10H,3-6,11H2,1-2H3,(H2,21,23)/t18-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
(3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 455.99 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 71532286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).