(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate

C18H13ClO4S — CID 1191210

IUPAC(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
SMILESO=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1cccs1
InChIInChI=1S/C18H13ClO4S/c19-13-8-12-10-4-1-2-5-11(10)17(20)22-14(12)9-15(13)23-18(21)16-6-3-7-24-16/h3,6-9H,1-2,4-5H2
InChIKeyVPNLQGVNVIVIQW-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.61
Rot. Bonds2

About (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate

(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate (PubChem CID 1191210) has the molecular formula C18H13ClO4S and a molecular weight of 360.82 g/mol. Its IUPAC name is (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
PubChem CID1191210
Molecular FormulaC18H13ClO4S
Molecular Weight360.82 g/mol
Exact Mass360.02
IUPAC Name(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
SMILESO=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1cccs1
InChIInChI=1S/C18H13ClO4S/c19-13-8-12-10-4-1-2-5-11(10)17(20)22-14(12)9-15(13)23-18(21)16-6-3-7-24-16/h3,6-9H,1-2,4-5H2
InChIKeyVPNLQGVNVIVIQW-UHFFFAOYSA-N
XLogP4.61
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate
CID 1121158
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2210666
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(3-hydroxypropyl)acetamide
CID 4903503
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile
CID 4914818
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate
CID 42234611
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 4910911
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7582319
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
CID 41075033
2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 124897982

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate?
The IUPAC name of (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate (CID 1191210) is (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate.
What is the SMILES notation for (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate?
The canonical SMILES for (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate is O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1cccs1.
What is the InChIKey of (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate?
The InChIKey is VPNLQGVNVIVIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4S/c19-13-8-12-10-4-1-2-5-11(10)17(20)22-14(12)9-15(13)23-18(21)16-6-3-7-24-16/h3,6-9H,1-2,4-5H2.
What are the key properties of (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate?
(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate is sourced from PubChem (CID 1191210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).