(4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C14H15BrN2OS — CID 47124034

IUPAC(4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H15BrN2OS/c1-2-12-10-4-6-19-13(10)3-5-17(12)14(18)11-7-9(15)8-16-11/h4,6-8,12,16H,2-3,5H2,1H3
InChIKeyAIKAPIHQRSIKSW-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.99
Rot. Bonds2

About (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

(4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 47124034) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID47124034
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name(4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H15BrN2OS/c1-2-12-10-4-6-19-13(10)3-5-17(12)14(18)11-7-9(15)8-16-11/h4,6-8,12,16H,2-3,5H2,1H3
InChIKeyAIKAPIHQRSIKSW-UHFFFAOYSA-N
XLogP3.99
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103696371
(5-bromo-2-methylphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 65309737
(3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17465789
(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 46442107
(3-amino-4-bromophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 61107331
(3,5-diaminophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 61107490
(6-chloropyrazin-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 103187222
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(3-fluorophenyl)methanone
CID 18093063
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-fluorophenyl)methanone
CID 51239407
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(1H-indol-4-yl)methanone
CID 112838579
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-fluoro-4-pyridinyl)methanone
CID 61293484
(2-chloro-4-pyridinyl)-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 93418573

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 47124034) is (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CCC1c2ccsc2CCN1C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is AIKAPIHQRSIKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c1-2-12-10-4-6-19-13(10)3-5-17(12)14(18)11-7-9(15)8-16-11/h4,6-8,12,16H,2-3,5H2,1H3.
What are the key properties of (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
(4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 339.26 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 47124034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).