(3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate

C16H17NO3S — CID 175252998

IUPAC(3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate
SMILESCC1(C)COc2cc(-c3ccsc3)ccc2C1OC(N)=O
InChIInChI=1S/C16H17NO3S/c1-16(2)9-19-13-7-10(11-5-6-21-8-11)3-4-12(13)14(16)20-15(17)18/h3-8,14H,9H2,1-2H3,(H2,17,18)
InChIKeyPEEOCWBLAUQZTG-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.97
Rot. Bonds2

About (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate

(3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate (PubChem CID 175252998) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate.

Molecular Properties

Compound Name(3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate
PubChem CID175252998
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate
SMILESCC1(C)COc2cc(-c3ccsc3)ccc2C1OC(N)=O
InChIInChI=1S/C16H17NO3S/c1-16(2)9-19-13-7-10(11-5-6-21-8-11)3-4-12(13)14(16)20-15(17)18/h3-8,14H,9H2,1-2H3,(H2,17,18)
InChIKeyPEEOCWBLAUQZTG-UHFFFAOYSA-N
XLogP3.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate?
The IUPAC name of (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate (CID 175252998) is (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate.
What is the SMILES notation for (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate?
The canonical SMILES for (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate is CC1(C)COc2cc(-c3ccsc3)ccc2C1OC(N)=O.
What is the InChIKey of (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate?
The InChIKey is PEEOCWBLAUQZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-16(2)9-19-13-7-10(11-5-6-21-8-11)3-4-12(13)14(16)20-15(17)18/h3-8,14H,9H2,1-2H3,(H2,17,18).
What are the key properties of (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate?
(3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate has a molecular weight of 303.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate is sourced from PubChem (CID 175252998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).